Molecular density functional theory of water

Journal of Physical Chemistry Letters

Volumn 4, Issue 4, 2013, Pages 619-624

  Jeanmairet, Guillaume ^a   Levesque, Maximilien ^a,b   Vuilleumier, Rodolphe ^a   Borgis, Daniel ^a  

^a ECOLE NORMALE SUPÉRIEURE   (France)

^b SORBONNE UNIVERSITÉ   (France)

Author keywords

classical density functional theory; free energy; implicit solvent method; molecular structure; solvation; water

Indexed keywords

ATOMIC LEVELS; BULK PROPERTIES; COMPLEX ENVIRONMENTS; DENSITY FIELDS; FIRST PRINCIPLES; H-BONDING; IMPLICIT SOLVENTS; LIQUID-STATE THEORIES; MOLECULAR DENSITY; MOLECULAR SOLUTE; PARTIAL CHARGE DISTRIBUTION; PARTICLE DENSITIES; POLARIZATION DENSITY; STRUCTURE FACTORS; THREE BODY; THREE ORDERS OF MAGNITUDE; WATER MOLECULE;

COMPUTER SIMULATION; FREE ENERGY; MOLECULAR STRUCTURE; SOLVATION; THREE DIMENSIONAL COMPUTER GRAPHICS; WATER;

DENSITY FUNCTIONAL THEORY;

EID: 84874166077     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz301956b     Document Type: Article

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